HMDB00550.mol
  Mrv0541 02231218352D          

 25 28  0  0  0  0            999 V2000
   -2.4779   -1.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4779   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0971   -0.1060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8820   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8820    0.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0971    0.7190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0971    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.1060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0485   -0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0485    0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -1.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    0.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  6  0  0  0
  1 23  1  1  0  0  0
 12 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000550

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

> <INCHI_KEY>
GUGSXATYPSGVAY-DHKQUUGRSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.870017208068695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.723273742666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159249456373555

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623893402267957

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926341

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.84269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-androstenetriol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000550

> <GENERIC_NAME>
5-Androstenetriol

> <SYNONYMS>
5-Androstenetriol

$$$$